| 9 |
|
#include "ReadWrite.hpp" |
| 10 |
|
#include "Integrator.hpp" |
| 11 |
|
#include "simError.h" |
| 12 |
+ |
|
| 13 |
|
|
| 14 |
|
// Basic non-isotropic thermostating and barostating via the Melchionna |
| 15 |
|
// modification of the Hoover algorithm: |
| 328 |
|
} |
| 329 |
|
} |
| 330 |
|
} |
| 331 |
+ |
|
| 332 |
+ |
template<typename T> void NPTfm<T>::resetIntegrator() { |
| 333 |
+ |
int i,j; |
| 334 |
+ |
|
| 335 |
+ |
chi = 0.0; |
| 336 |
|
|
| 337 |
+ |
for(i = 0; i < 3; i++) |
| 338 |
+ |
for (j = 0; j < 3; j++) |
| 339 |
+ |
eta[i][j] = 0.0; |
| 340 |
+ |
} |
| 341 |
+ |
|
| 342 |
|
template<typename T> int NPTfm<T>::readyCheck() { |
| 343 |
< |
|
| 343 |
> |
|
| 344 |
> |
//check parent's readyCheck() first |
| 345 |
> |
if (T::readyCheck() == -1) |
| 346 |
> |
return -1; |
| 347 |
> |
|
| 348 |
|
// First check to see if we have a target temperature. |
| 349 |
|
// Not having one is fatal. |
| 350 |
|
|
